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| Author | Scipioni, R.; Matsubara, M.; Ruiz, E.; Massobrio, C.; Boero, M. | ||||
| Title | Thermal behavior of Si-doped fullerenes vs their structural stability at T = 0 K : a density functional study | Type | A1 Journal article | ||
Year  |
2011 | Publication | Chemical physics letters | Abbreviated Journal | Chem Phys Lett |
| Volume | 510 | Issue | 1/3 | Pages | 14-17 |
| Keywords | A1 Journal article; Electron microscopy for materials research (EMAT) | ||||
| Abstract | We establish the topological conditions underlying the thermal stability of C30Si30 clusters. Two topologies have been considered: a segregated one, where Si and C atoms lie on neighboring and yet, separated parts of the cage, and a non-segregated one, where the number of SiC bonds is maximized. The segregated network is energetically favored against the non-segregated one, both structures being fully relaxed at T = 0 K. Conversely, the non-segregated structure is the only one stable at finite temperatures, regardless of the nature of the local states (d or p) included in the KleynmanBylander construction. | ||||
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| Publisher | Place of Publication | Amsterdam | Editor | ||
| Language | Wos | 000291478400002 | Publication Date | 2011-05-20 | |
| Series Editor | Series Title | Abbreviated Series Title | |||
| Series Volume | Series Issue | Edition | |||
| ISSN | 0009-2614; | ISBN | Additional Links | UA library record; WoS full record; WoS citing articles | |
| Impact Factor | 1.815 | Times cited | 14 | Open Access | |
| Notes | Approved | Most recent IF: 1.815; 2011 IF: 2.337 | |||
| Call Number | UA @ lucian @ c:irua:90453 | Serial | 3625 | ||
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